N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline

C17H15F2N5O4 — CID 42926931

IUPACN-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F
InChIInChI=1S/C17H15F2N5O4/c1-10(16-21-13-4-2-3-5-14(13)22(16)17(18)19)9-20-12-7-6-11(23(25)26)8-15(12)24(27)28/h2-8,10,17,20H,9H2,1H3
InChIKeyBHOCMFNVPMKCMB-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.46
Rot. Bonds7

About N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline

N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline (PubChem CID 42926931) has the molecular formula C17H15F2N5O4 and a molecular weight of 391.33 g/mol. Its IUPAC name is N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline
PubChem CID42926931
Molecular FormulaC17H15F2N5O4
Molecular Weight391.33 g/mol
Exact Mass391.11
IUPAC NameN-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F
InChIInChI=1S/C17H15F2N5O4/c1-10(16-21-13-4-2-3-5-14(13)22(16)17(18)19)9-20-12-7-6-11(23(25)26)8-15(12)24(27)28/h2-8,10,17,20H,9H2,1H3
InChIKeyBHOCMFNVPMKCMB-UHFFFAOYSA-N
XLogP4.46
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 41037889
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55943376
(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]propan-1-amine
CID 41088280
N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 98478551
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate
CID 36602557
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline
CID 3802292

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline?
The IUPAC name of N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline (CID 42926931) is N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline?
The canonical SMILES for N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline is CC(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F.
What is the InChIKey of N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline?
The InChIKey is BHOCMFNVPMKCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O4/c1-10(16-21-13-4-2-3-5-14(13)22(16)17(18)19)9-20-12-7-6-11(23(25)26)8-15(12)24(27)28/h2-8,10,17,20H,9H2,1H3.
What are the key properties of N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline?
N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline has a molecular weight of 391.33 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline is sourced from PubChem (CID 42926931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).